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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Effects of Interleukin-2 (IL-2) and Interleukin-6 (IL-6) in Recurrent Spontaneous Abortion (RSA)
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         Recurrent Spontaneous Abortion (RSA) is the most painful experience for couples expecting a child. This study aimed to determine the relevance of IL-2 and IL-6 in recurrent spontaneous abortion (RSA).  Serum samples were collected from 90 women attend Al Kadhmiya teaching hospital in Baghdad. 60 women (first group) had recurrent abortion the women were negative for rubella virus, herpes simplex virus and toxplasma gondii. And they were negative from bacterial infection eg. Niesseria gonorrhea and Chlamydia trachomatis. The histopathological tests for fetus abnormalities were negative in this group, and 30 women (second group) with successful pregnancy (normal delivery). All samples we

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Publication Date
Wed Jul 28 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization, and Biological Studies of New Complexes Derived from 2-(1H-Benzimidazol-2-yl) Aniline
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The Schiff base (E)-2-(((2-(1H-benzo[d]imidazol-2-yl) phenyl) imino) methyl)-4-methylphenol (Lb) ligand with some metals(II) ion such as; Co, Cu, Cd, and Hg, were synthesis and characterized by the mass and 1 HNMR spectrometry for ligand Schiff base, the fourier-transform infrared spectroscop (FTIR), UV- visible and the flame atomic absorption (AA) spectrum, the CHN analysis, and the chlorine content, in addition to measuring the magnetic sensitivity of the complexes. All the complexes had octahedral geometry. The bioactivity activity for compounds against; Rhizopodium, Staphylococcus aureus, and Escherichia coli showed different efficacy towards these microorganisms

Publication Date
Sun Jun 06 2010
Journal Name
Baghdad Science Journal
Algebraic Coincidence Periods Of Self – Maps Of A Rational Exterior Space Of Rank 2
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Let f and g be a self – maps of a rational exterior space . A natural number m is called a minimal coincidence period of maps f and g if f^m and g^m have a coincidence point which is not coincidence by any earlier iterates. This paper presents a complete description of the set of algebraic coincidence periods for self - maps of a rational exterior space which has rank 2 .

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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
The quality of higher education requirements and its impacts in achieving organizational excellence: The case study of the Universities of Baghdad and AL-Nahrain
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Abstract

This research aims to determine the role of the quality of higher education in achieving organizational excellence at the universities of Baghdad and Al-Nahren, was based on research on the main hypothesis is:First:- There is correlation and between the quality of higher education dimensions (continuous improvement, measurement and analysis, the culture of the organization, optimal use of resources , customer satisfaction) and organizational excellence dimensions (strategic planning, focusing on the market and the customer, information and analysis, the effectiveness of operations, processes and resources), Second:- Second, there is the impact of relationship sig

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Publication Date
Sat Oct 01 2022
Journal Name
Baghdad Science Journal
Absorption and Fluorescence Properties of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione. A Covalent Fluorescence in Solution and in the Solid State
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In the cuurent article, the photophysical properties of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione were investigated. The visible absorption bands at 527, 558 and 362 nm in propylene carbonate and the compound was found to be fluorescent in solution and in the plastic film with emission wavelengths between 550- 750 nm. The Stokes Shift of P.C., acetonitrile, diethyl ether, Tetrahydrofuran THF, cyclohexane, dibutyl ether, and dichloromethane DCM  are 734, 836, 668, 601, 601, 719, and 804 cm-1 in respectively. The Stokes Shift Δ was less in THF and cyclohexane, than the solvents, which indicates that the energy loss is less between the excitation and fluorescence states. The

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Publication Date
Sat Jan 01 2011
Journal Name
Iraqi Journal Of Physics
Study of annealing effect on some Optical Properties of CuIn(SexTe1-x)2 Thin Films
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The optical properties for the components CuIn(SexTe1-x)2 thin films with both values of selenium content (x) [0.4 and 0.6] are studied. The films have been prepared by the vacuum thermal evaporation method with thickness of (250±5nm) on glass substrates. From the transmittance and absorbance spectra within the range of wavelength (400-900)nm, we determined the forbidden optical energy gap (Egopt) and the constant (B). From the studyingthe relation between absorption coefficient (α) photon energy, we determined the tails width inside the energy gap.
The results showed that the optical transition is direct; we also found that the optical energy gap increases with annealing temperature and selenium content (x). However, the width of l

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Publication Date
Mon Jan 01 2024
Journal Name
مجلة ميسان للدراسات الأكاديمية
Adhesion Of 3D Printed Acrylic Resin With Silicone Soft Liner After Sandblast Surface Treatment:, A Review Of Literature
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Publication Date
Sun Sep 02 2012
Journal Name
Baghdad Science Journal
Study the expression level of beta 2 microglobulin gene on hepatitis C patients before and after treatment with interferon
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This study has been carried out to evaluate the expression level of beta 2 microglobulin gene on patients infected by hepatitis C virus before and after treatment with interferon. The study included 117 hepatitis C patients comprising as 63 pre-treated patients, the range of age was between 20-65 year with a mean age of 48.12 ± 16.1 and 54 post-treated patients with age range was between 23-63 year with the mean of 46.1 ± 18.1. Also it was found that more than half of patients were located within third and fourth decade i.e. 30-49 year, with a percentage of 52.4% and 55.6 % for pre-treatment and post-treatment patients respectively. Moreover , regarding both groups, males are more than females with the ratio of ( 3.2:1) among p

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Publication Date
Mon Oct 23 2023
Journal Name
Journal Of Optics
Single mode optical fiber sensor based on surface plasmon resonance for the detection of the oil aging for the electrical transformers
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This work presents a novel technique for the detection of oil aging in electrical transformers using a single mode optical fiber sensor based on surface plasmon resonance (SPR). The aging of insulating oil is a critical issue in the maintenance and performance of electrical transformers, as it can lead to reduce insulation properties, increase risk of electrical breakdown, and decrease operational lifespan. Many parameters are calculated in this study in order to examine the efficiency of this sensor like sensitivity (S), signal to noise ratio (SNR), resolution (refractive index unit) and figure of merit (FOM) and the values are for figure of merit is 11.05, the signal to noise ratio is 20.3, the sensitivity is 6.63, and the resolution is 3

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Engineering
Measurable Mistakes in Architecture the Effect of Designer's Experience on the Propagation of Mistakes in Architectural Design - Residential Buildings in Al Sulaymaniyah City as a Case Study
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The importance of physical and nonphysical architectural design values made architectural designers need good experience to be experts of architectural values reasonably without neglecting any value in the design process.  The importance of such values made that ignoring any values and mistakes occurs in the design process. Simultaneously, architectural designers' different nature and the difference in their experiences are causing different understandings of the design values, thus causing architectural mistakes. The research problem appears from the randomly propagating of mistakes in contemporary architecture, which is about to become a phenomenon in Al Sulaymaniyah city. The research aims to find the main reason

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